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Título: | Spectroscopic Raman characterization of rutherfordine: a combined DFT and experimental study |
Autor: | Bonales, L.; Colmenero, Francisco CSIC ORCID; Cobos, Joaquín CSIC ORCID; Timón, Vicente CSIC ORCID | Fecha de publicación: | 7-jun-2016 | Editor: | Royal Society of Chemistry (UK) | Citación: | Physical Chemistry Chemical Physics 18: 16575-16584 (2016) | Resumen: | A rutherfordine mineral was studied by means of Raman spectroscopy combined with first principle calculations based on the density functional theory (DFT) method. The pseudopotential of a uranium atom was generated and its performance was evaluated for a series of uranium-containing minerals. The structure of rutherfordine was determined for two symmetries (Pmmn and Imm2) and the resulting lattice parameters, bond lengths, bond angles, and X-ray powder diffractogram were found to be in very good agreement with experimental values. The Raman spectrum was experimentally determined in the range 0-1700 cm and calculated using density functional perturbation theory. The non-scaled theoretical wavenumbers also agreed with the experimental values, and therefore a detailed interpretation of the theoretical spectra allowed us to assign the Raman bands found in the experimental spectrum. © the Owner Societies 2016 | Descripción: | 10 pags., 5 figs., 6 tabs. | Versión del editor: | http://doi.org/10.1039/c6cp01510g | URI: | http://hdl.handle.net/10261/152169 | DOI: | 10.1039/c6cp01510g | Identificadores: | doi: 10.1039/c6cp01510g issn: 1463-9076 |
Aparece en las colecciones: | (CFMAC-IEM) Artículos |
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Fichero | Descripción | Tamaño | Formato | |
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revised Bonales Colmenero_et al_Phys.Chem.Chem.Phys._2016_18_16575.pdf | 1,24 MB | Adobe PDF | Visualizar/Abrir | |
revised Bonales Colmenero_et al_Phys.Chem.Chem.Phys._2016_18_16575-sp.pdf | 1,15 MB | Adobe PDF | Visualizar/Abrir |
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